Dear Prof. Marks
I am coordinating an European project where we are using DFT/TDDFT to study
the impact of ions in biological matter, of importance for radiation
biology and biomedical research. But we are *NOT* studying any particular
material of practical use in biomedical research.
Fabiana
In reference to the email from Suxing, some attention should be paid to
the words "energetic particles"
It is actually more the speed of the particle, rather than the energy, that
counts for the relevance of the applicability of electronic structure
methods in the field of ion irradiation.
For e
list, and if I do not do it soon my
membership is cancelled the very same day.
I do not think this is normal. Or is it ?
In any case, before it was not the case. Is there something I can do to
avoid this ?
Thank you very much for your attention
Fabiana Da Pieve
am facing the same problem described by Dr. Fabiana Da
> Pieve.
>Please, let me know if I can do anything to help.
>All the best,
> Luis
>
>
> 2017-01-30 13:34 GMT-02:00 Peter Blaha :
>
>> I've nothing changed recently in the mailing list
Dear Wien2k developers
I have some simple questions before I start some new calculations:
- is it possible to relax a structure with YS-PBE0 or HSE06, adding also
simultaneously van der Waals corrections via the Grimme D3 method ?
- if I understand well, one CANNOT relax a structure when conside
rid or mBJ at the optimized
> geometry for the electronic structure.
>
> The stress tensor is not implemented in WIEN2k.
>
> FT
>
> On Tuesday 2017-05-16 16:28, Fabiana Da Pieve wrote:
>
> Date: Tue, 16 May 2017 16:28:35
>> From: Fabiana Da Pieve
>> Reply-To: A M
Dear Prof. Blaha,
thank you very much for this further comment !!
have a nice evening
F.
2017-05-16 18:00 GMT+02:00 Peter Blaha :
> Just to comment further on one point:
>
> - I guess it is anyway possible to run an SCF mBJ calculation (adding
>> simultaneously the vdW via the D3 method) to fu
Dear Wien2k community
I am trying to interface some output files from wien2k (.vcoul, .r2v,
clmsum and .corewavefunction) with a home-made code (this code is much
much simpler and trivial with respect to the big purposes of wien2k) .
- is it possible to split out these files directly when running
Dear Prof. Blaha
thank you very much for your answer, but...
1) for the printing of specific corewavefunction maybe you meant to
activate the printing option in .inc, and not .inm , right ?
I do NOT see the way to switch on such printing option in .inm
2) About other flapw codes, ok, I thought t
Dear Wien2k community
I have 3 simple questions about mBJ and one issue (again related to mBJ) on
some files that I would need to plug into my code, once they are printed at
the end of the mBJ calculation. These files are: .vcoul, .r2v, and .clmsum
1) I have nicely done the GGA SCF calculations f
Dear Prof. Blaha
thank you very much for your answer about my Tran-Blaha-mBJ issues.
It seems that the code (the one I would use as intermediate step between
wien2k and my code for resonant excitations) reads both expansion in the
sphere and between the sphere. Then the potential is calculated ev
Dear Yundi Quan
you should look at the usersguide related to the version that you are
using.
For version 11 indeed, the command init_mbj_lapw does not exist and the way
to prepare a mBJ calculation is a bit different. .
You can find a pdf of the userguide of your version in the directory
wien2k-11
Dear wien2k developers and users
I am checking the performance of Tran-Blaha mBJ with respect to GW
(non self consistent, for the moment) for some organic crystals (quite
open structures). For some of them the improvement with respect to LDA
(my starting point for G0W0) is good, for some others it
and not another solid. The procedure you mentioned looks ok.
>
> F. Tran
>
> On Thu, 15 Aug 2013, Fabiana Da Pieve wrote:
>
>> Dear wien2k developers and users
>>
>> I am checking the performance of Tran-Blaha mBJ with respect to GW
>> (non self consistent, for the m
Dear Wien2k developers and users
I am running several TB-mBJ calculations to be compared with some GW
results for organic crystals. My aim is to plug the mBJ .vcould and .r2v
into a code for resonant spectroscopies (if it comes out that mBJ describes
well the electronic structure of the systems).
for resonant spectroscopies will essentially
explodes !)
Thank you very much
Fabiana
> F. Tran
>
>
> On Thu, 22 Aug 2013, Fabiana Da Pieve wrote:
>
> Dear Wien2k developers and users
>>
>> I am running several TB-mBJ calculations to be compared with some GW
>
rho/rho (at least when
> you are
> always fully converged).
>
> Am 22.08.2013 17:33, schrieb Fabiana Da Pieve:
>> Dear Wien2k developers and users
>>
>> I am running several TB-mBJ calculations to be compared with some GW
>> results for organic crystals. My aim is
Dear Wien2k developers and users
now you will kill me because on this question there are already many
things in the mailing list.
I have tried everything possible for this compound (structure file
below) and I yet I did not succeed to make the scf run properly.
I get the error:
Error in LAPW1
'S
bvious. You have not said what RKMAX
> etc you are using, so I don't think we can suggest much more.
>
> N.B., I noticed that xx does not have a BVS for N-H. If someone would
> like to do the mini project of adding it that would be useful to
> others.
>
> On Fri, Sep
stuck with 1000 kpoints :/ )
Thanks again !
F.
2013/9/13, Laurence Marks :
> Glad my guess worked.
>
> Considering the size of your cell, 1000 is a very large number of
> k-points particularly if it is an insulator.
>
> On Fri, Sep 13, 2013 at 10:54 AM, Fabiana Da Pieve
>
Dear Wien2k developers
I have a very simple technical question on TB-mBJ calculations. I
cannot allow myself to make any error as my contract runs only until
the end of the month.
I am running TB-mBJ calculations to be compared with GW. Doing "grep
GAP *scf* " inside my TB-mBJ directory, I see th
the only quantity that
> you need), maybe you don't really need to converge :ENE.
>
> F. Tran
>
> On Mon, 16 Sep 2013, Fabiana Da Pieve wrote:
>
>> Dear Wien2k developers
>>
>> I have a very simple technical question on TB-mBJ calculations. I
>> canno
ok, thank you very much !
Fabiana
2013/9/16, t...@theochem.tuwien.ac.at :
> It should be ok.
>
> On Mon, 16 Sep 2013, Fabiana Da Pieve wrote:
>
>> Dear Dr. Tran
>>
>> thank you very much for your answer. Well, I am not only interested in
>> the gap, I wan
> else has thought"
> Albert Szent-Gyorgi
> On Sep 16, 2013 4:45 AM, "Fabiana Da Pieve"
> wrote:
>
>> ok, thank you very much !
>>
>> Fabiana
>>
>>
>> 2013/9/16, t...@theochem.tuwien.ac.at :
>> > It should be ok.
>> &
Dear Wien2k developers
I am continuing my Tran-Blaha mBJ studies on a series of crystals, and
most of them are proceeding fine (one has finished and compares well
with GW).
However, for one of them, I have a problem. I have two different sets
of calculations for it:
1) one is done with quite high
her machine
> can help.
>
> In your "high parameters" directory, if case.klist is the proper
> file then you can do the preparatory steps for the mBJ as usual.
>
> F. Tran
>
> On Wed, 2 Oct 2013, Fabiana Da Pieve wrote:
>
>> Dear Wien2k developers
>>
>
website of Wien2kthey are below.
more papers will come this year, hopefully.
Thank you very much to all the developers !
Fabiana Da Pieve
*Analysis of the Local Boron Environment in Boron-doped Nanocrystalline
Diamond Films, *
*S.Turner, Y. Lu, S. D. Janssens, F. Da Pieve, D. Lamoen, J
w.wien2k.at/papers/publ_input1.html
>
> Best wishes
> Masood
>
>
> On Tuesday, January 7, 2014 11:17 PM, Fabiana Da Pieve <
> fabiana.dapi...@gmail.com> wrote:
> Dear Wien2k developers
>
> I totally forgot to say that in the last two years I have published two
>
Hello wien2k users
I am maybe going to ask a trivial or a totally non-sense question, but I am
trying to do what I can with what I have.
I know that at the moment BSE calculations with wien2k (and other codes)
are very computationally demanding, and in any case the BSE part is still
not released.
en, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Mar 1, 2012 2:47 AM, "Fabiana Da Pieve"
> wrote:
>
>> Hello wien2k users
>>
>> I am maybe going to ask a trivial or a totally non-sense question, but I
>> am trying to
30 matches
Mail list logo
